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Title: Materials Data on SmY15O24 by Materials Project

Abstract

SmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges withmore » six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the third O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-757791
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SmY15O24; O-Sm-Y
OSTI Identifier:
1290890
DOI:
10.17188/1290890

Citation Formats

The Materials Project. Materials Data on SmY15O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290890.
The Materials Project. Materials Data on SmY15O24 by Materials Project. United States. doi:10.17188/1290890.
The Materials Project. 2020. "Materials Data on SmY15O24 by Materials Project". United States. doi:10.17188/1290890. https://www.osti.gov/servlets/purl/1290890. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290890,
title = {Materials Data on SmY15O24 by Materials Project},
author = {The Materials Project},
abstractNote = {SmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the third O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids.},
doi = {10.17188/1290890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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